CID 169502095

Moclobemide metabolite m18

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₄

SMILES

C1=CC(=CC=C1C(=O)NCCN(CCO)C(=O)CO)Cl

InChI

InChI=1S/C13H17ClN2O4/c14-11-3-1-10(2-4-11)13(20)15-5-6-16(7-8-17)12(19)9-18/h1-4,17-18H,5-9H2,(H,15,20)

InChIKey

QYSSYWVVOXCHME-UHFFFAOYSA-N

Compound name

4-chloro-N-[2-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]ethyl]benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 300.08768 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.094956	166.7
[M+Na]+	323.076898	171.6
[M-H]-	299.080404	168.6
[M+NH4]+	318.121503	181.2
[M+K]+	339.050838	168.4
[M+H-H2O]+	283.084940	160.6
[M+HCOO]-	345.085881	184.4
[M+CH3COO]-	359.101531	203.7
[M+Na-2H]-	321.062346	168.2
[M]+	300.08713142	169.5
[M]-	300.08822858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.